Current trends in materials design
Materials discovery and design efforts ideally involve a close coupling
between materials prediction, synthesis, and characterization. We need
to speed up and lower the cost in the discovery of materials able to
adapt to the needs of a much more demanding technology. The increased
use of computational tools, the generation of materials databases, and
advances in experimental methods have substantially accelerated these
activities.[10] Amongst the numerous solutions
that have been proposed for this challenge high-throughput experimental
(HTE) methodologies,[11] stand out since they are
able to establish quickly relationships between composition, structure
and functional properties. Over the past 10
years,[12] HTE methodology has been adopted by
material chemists in order to create large libraries of compounds
allowing a rapid and systematic investigation of new materials. Success
examples of this methodology include the search for materials for
Li–batteries,[13] for hydrogen
storage,[14]scintillators,[15]electrocatalysts,[16] 2D materials for
electronics[17] or to accelerate the discovery of
light-absorbing materials.[18] HTE methods are a
powerful tool for exploring materials space and for screening materials
without having to synthesize them first. Other solutions in the field of
materials by design include: directed
simulation,[19] pathway
assembly[20] and inverse
design.[21] All the methodologies address similar
challenges using large data sets and aim to accelerate the discovery of
new materials with targeted properties. In practice, the design of
complex materials from the bottom up is very demanding computationally
as the number of parameters increases with the complexity of the desired
material. In molecular metal oxides the current understanding of
self-assembly is limited to low nuclearity clusters, and the design of
new systems is almost impossible at nuclearities greater than
{M12}, due to a combinatorial explosion. Furthermore,
unlike in fullerenes,[22] or gold
clusters,[23] no topological principles that allow
prediction have been found. In my previous research we have identified
common motifs in many clusters synthesis and we have been able to
manipulate them as a function of the pH, the template and the linker
heteroatom to generate a promising cross-shaped nano-molecular
structure.[24] This represents a game changer in
POM chemistry since trapping reactive POM building blocks is the first
step into generating libraries with the desired properties that will
later assemble into the desired material.